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TbAl2(Fe3Ge2)2

Alexandria ALEX

Alex-ID: agm020181206 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
TbAl2(Fe3Ge2)2
Alex-ID
agm020181206
Elements
4
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
181.05
ų
Cell a
5.0238
Å
Cell b
5.0238
Å
Cell c
8.2833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl2(Fe3Ge2)2
Tb
1.00 · 7.7%
Al
2.00 · 15.4%
Fe
6.00 · 46.2%
Ge
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3448
eV/atom
Corrected total energy
-85.8509
eV
Raw total energy
-85.8509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1739
Total magnetisation
9.0858
μB

Additional Information

Prototype ID

AB2C4D6_78_spg191

Decomposition

TbAl2(Fe3Ge2)2

Computed at

2024-09-13 11:18:46.928441

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020181206).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm020181206
data_agm020181206
_cell_length_a     5.02377
_cell_length_b     5.02377
_cell_length_c     8.28330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.04760
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.33333 0.66667 0.00000 1.00000
  Al2 Al 0.66667 0.33333 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.25389 1.00000
  Fe2 Fe 0.50000 0.50000 0.25389 1.00000
  Fe3 Fe 0.00000 0.50000 0.25389 1.00000
  Fe4 Fe 0.50000 0.00000 0.74611 1.00000
  Fe5 Fe 0.50000 0.50000 0.74611 1.00000
  Fe6 Fe 0.00000 0.50000 0.74611 1.00000
  Ge1 Ge 0.00000 0.00000 0.15282 1.00000
  Ge2 Ge 0.00000 0.00000 0.84718 1.00000
  Ge3 Ge 0.33333 0.66667 0.50000 1.00000
  Ge4 Ge 0.66667 0.33333 0.50000 1.00000
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